Execution on holy7c24402.rc.fas.harvard.edu

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-11-11  12:46:50.962 (GMT -0500)
Using    32 processors
Current git commit sha-1 5040a938f52717fb782757713885bc0cb5776fff

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for Furan
#
# script for Furan photoionization run using G09 output for orbitals
#
Label 'Furan molecular ionization'
LMax   50     # maximum l to be used for wave functions
LMaxI  40     # maximum l value used to determine numerical angular grids
EMax  50.0    # EMax, maximum asymptotic energy in eV
OrbOccInit        # Orbital occupation of initial state
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
OrbOcc        # occupation of the orbital groups of target
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
ScatSym     'A1'  # Scattering symmetry of total final state
ScatContSym 'A2'  # Scattering symmetry of continuum electron
SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'A2'      # Symmetry of the target state
TargSpinDeg 2     # Target spin degeneracy
InitSym 'A1'      # Initial state symmetry
InitSpinDeg 1     # Initial state spin degeneracy
ScatEng 1.61  # list of scattering energies
FegeEng 8.88  # Energy correction used in the fege potential
IPot 8.88     # IPot, ionization potential
Convert '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Furan/furan_rf.log' 'gaussian'
FileName 'PlotData' 'Furan.dat' 'REWIND'
GetBlms
ExpOrb

#ScatSym     'B2'  # Scattering symmetry of total final state
#ScatContSym 'B1'  # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'FuranB1.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

ScatSym     'B1'  # Scattering symmetry of total final state
ScatContSym 'B2'  # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'FuranB2.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

ScatSym     'A1'  # Scattering symmetry of total final state
ScatContSym 'A2'  # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'FuranA2.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

GetCro 'FuranB1.idy' 'FuranB2.idy' 'FuranA2.idy'
#
+ End of input reached
+ Data Record Label - 'Furan molecular ionization'
+ Data Record LMax - 50
+ Data Record LMaxI - 40
+ Data Record EMax - 50.0
+ Data Record OrbOccInit - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
+ Data Record OrbOcc - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
+ Data Record ScatSym - 'A1'
+ Data Record ScatContSym - 'A2'
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'A2'
+ Data Record TargSpinDeg - 2
+ Data Record InitSym - 'A1'
+ Data Record InitSpinDeg - 1
+ Data Record ScatEng - 1.61
+ Data Record FegeEng - 8.88
+ Data Record IPot - 8.88

+ Command Convert
+ '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Furan/furan_rf.log' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g09
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772085899999
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line =# HF/AUG-CC-PVTZ SYMMETRY=(PG=C2V) GEOM=ALLCHECK 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to    18  number already selected     0
Number of orbitals selected is    18
Highest orbital read in is =   18
Time Now =         0.0753  Delta time =         0.0753 End GaussianCnv

Atoms found    9  Coordinates in Angstroms
Z =  6 ZS =  6 r =   0.7161500000  -0.9530640000   0.0000000000
Z =  6 ZS =  6 r =  -0.7161480000  -0.9530650000   0.0000000000
Z =  6 ZS =  6 r =  -1.0876390000   0.3462870000   0.0000000000
Z =  8 ZS =  8 r =  -0.0000010000   1.1507450000   0.0000000000
Z =  6 ZS =  6 r =   1.0876390000   0.3462890000   0.0000000000
Z =  1 ZS =  1 r =   1.3737920000  -1.8042170000   0.0000000000
Z =  1 ZS =  1 r =  -1.3737890000  -1.8042190000   0.0000000000
Z =  1 ZS =  1 r =  -2.0414560000   0.8418930000   0.0000000000
Z =  1 ZS =  1 r =   2.0414540000   0.8418960000   0.0000000000
Maximum distance from expansion center is    2.2677088531

+ Command FileName
+ 'PlotData' 'Furan.dat' 'REWIND'
Opening file Furan.dat at position REWIND

+ Command GetBlms
+ 

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  C2v  
Reduce angular grid using nthd =  2  nphid =  1
Found point group for abelian subgroup C2v  
Time Now =         0.0824  Delta time =         0.0070 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2  0.60073 -0.79946  0.00000   6  1.19214
  3 -0.60072 -0.79946  0.00000   6  1.19214
  4 -0.95287  0.30338  0.00000   6  1.14143
  5 -0.00000  1.00000  0.00000   8  1.15075
  6  0.95287  0.30338  0.00000   6  1.14144
  7  0.60581 -0.79561  0.00000   1  2.26771
  8 -0.60580 -0.79561  0.00000   1  2.26771
  9 -0.92447  0.38125  0.00000   1  2.20824
 10  0.92447  0.38125  0.00000   1  2.20824
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  0.79946  0.60073  0.00000
  3  0.79946 -0.60072  0.00000
  4  0.30338  0.95287  0.00000
  5  1.00000  0.00000  0.00000
  6  0.30338 -0.95287  0.00000
  7  0.79561  0.60581  0.00000
  8  0.79561 -0.60580  0.00000
  9  0.38125  0.92447  0.00000
 10  0.38125 -0.92447  0.00000
Computed default value of LMaxA =   17
Determining angular grid in GetAxMax  LMax =   50  LMaxA =   17  LMaxAb =  100
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   2   2   2   2   2   2   2   2
   2   2   1   1   1   1   1   1   1   1   1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   2   2   2   2   2   2   2   2
   2   2   1   1   1   1   1   1   1   1   1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2   2   2
   2   1   1   1   1   1   1   1   1   1   1
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2   2   2
   2   1   1   1   1   1   1   1   1   1   1
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
 100
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C2v
LMax    50
 The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       0.000000      -1.000000
    3      -0.000000       1.000000      -0.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000      -1.000000 ang =  0  1 type = 1 axis = 2
  3       1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 1
  4       0.000000      -1.000000       0.000000 ang =  1  2 type = 2 axis = 3
irep =    1  sym =A1    1  eigs =   1   1   1   1
irep =    2  sym =A2    1  eigs =   1  -1  -1   1
irep =    3  sym =B1    1  eigs =   1   1  -1  -1
irep =    4  sym =B2    1  eigs =   1  -1   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     4
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1        532       1  1  1
 A2        1         2        441      -1 -1  1
 B1        1         3        516       1 -1 -1
 B2        1         4        456      -1  1 -1
Time Now =         1.3923  Delta time =         1.3099 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
A1    1    0(   1)    1(   2)    2(   4)    3(   6)    4(   9)    5(  12)    6(  16)    7(  20)    8(  25)    9(  30)
          10(  36)   11(  42)   12(  49)   13(  56)   14(  64)   15(  72)   16(  81)   17(  90)
A2    1    0(   0)    1(   0)    2(   1)    3(   2)    4(   4)    5(   6)    6(   9)    7(  12)    8(  16)    9(  20)
          10(  25)   11(  30)   12(  36)   13(  42)   14(  49)   15(  56)   16(  64)   17(  72)
B1    1    0(   0)    1(   1)    2(   2)    3(   4)    4(   6)    5(   9)    6(  12)    7(  16)    8(  20)    9(  25)
          10(  30)   11(  36)   12(  42)   13(  49)   14(  56)   15(  64)   16(  72)   17(  81)
B2    1    0(   0)    1(   1)    2(   2)    3(   4)    4(   6)    5(   9)    6(  12)    7(  16)    8(  20)    9(  25)
          10(  30)   11(  36)   12(  42)   13(  49)   14(  56)   15(  64)   16(  72)   17(  81)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C2v
LMax   100
 The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       0.000000      -1.000000
    3      -0.000000       1.000000      -0.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000      -1.000000 ang =  0  1 type = 1 axis = 2
  3       1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 1
  4       0.000000      -1.000000       0.000000 ang =  1  2 type = 2 axis = 3
irep =    1  sym =A1    1  eigs =   1   1   1   1
irep =    2  sym =A2    1  eigs =   1  -1  -1   1
irep =    3  sym =B1    1  eigs =   1   1  -1  -1
irep =    4  sym =B2    1  eigs =   1  -1   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     2     3     4
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1       2601       1  1  1
 A2        1         2       2500      -1 -1  1
 B1        1         3       2550       1 -1 -1
 B2        1         4       2550      -1  1 -1
Time Now =        10.7375  Delta time =         9.3452 End SymGen

+ Command ExpOrb
+ 
In GetRMax, RMaxEps =  0.10000000E-05  RMax =   14.0045630808 Angs

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =    14.00456 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =  14.00456 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     1.14143 Angs  Alpha Max = 0.10800E+05
    3  Center at =     1.15075 Angs  Alpha Max = 0.19200E+05
    4  Center at =     1.19214 Angs  Alpha Max = 0.10800E+05
    5  Center at =     2.20824 Angs  Alpha Max = 0.30000E+03
    6  Center at =     2.26771 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.39931E-02     0.03194
    2    8    16    0.55370E-02     0.07624
    3    8    24    0.88770E-02     0.14726
    4    8    32    0.11885E-01     0.24234
    5    8    40    0.13870E-01     0.35329
    6    8    48    0.14172E-01     0.46667
    7    8    56    0.13078E-01     0.57130
    8    8    64    0.11658E-01     0.66456
    9    8    72    0.10142E-01     0.74569
   10    8    80    0.86681E-02     0.81504
   11    8    88    0.73119E-02     0.87353
   12    8    96    0.61066E-02     0.92239
   13    8   104    0.55650E-02     0.96691
   14    8   112    0.56961E-02     1.01248
   15    8   120    0.59646E-02     1.06019
   16    8   128    0.37002E-02     1.08979
   17    8   136    0.23520E-02     1.10861
   18    8   144    0.14950E-02     1.12057
   19    8   152    0.95030E-03     1.12817
   20    8   160    0.64820E-03     1.13336
   21    8   168    0.53707E-03     1.13765
   22    8   176    0.47256E-03     1.14143
   23    8   184    0.46844E-03     1.14518
   24    8   192    0.39663E-03     1.14836
   25    8   200    0.29870E-03     1.15075
   26    8   208    0.38190E-03     1.15380
   27    8   216    0.40714E-03     1.15706
   28    8   224    0.50188E-03     1.16107
   29    8   232    0.76147E-03     1.16716
   30    8   240    0.11276E-02     1.17618
   31    8   248    0.73799E-03     1.18209
   32    8   256    0.56976E-03     1.18665
   33    8   264    0.51288E-03     1.19075
   34    8   272    0.17400E-03     1.19214
   35    8   280    0.50920E-03     1.19622
   36    8   288    0.54286E-03     1.20056
   37    8   296    0.66917E-03     1.20591
   38    8   304    0.10153E-02     1.21403
   39    8   312    0.16142E-02     1.22695
   40    8   320    0.25663E-02     1.24748
   41    8   328    0.40801E-02     1.28012
   42    8   336    0.64868E-02     1.33201
   43    8   344    0.78470E-02     1.39479
   44    8   352    0.82168E-02     1.46052
   45    8   360    0.92435E-02     1.53447
   46    8   368    0.12147E-01     1.63165
   47    8   376    0.12054E-01     1.72808
   48    8   384    0.10616E-01     1.81301
   49    8   392    0.10681E-01     1.89845
   50    8   400    0.11184E-01     1.98792
   51    8   408    0.10031E-01     2.06817
   52    8   416    0.63795E-02     2.11921
   53    8   424    0.41887E-02     2.15272
   54    8   432    0.33306E-02     2.17936
   55    8   440    0.30613E-02     2.20385
   56    8   448    0.54874E-03     2.20824
   57    8   456    0.30552E-02     2.23268
   58    8   464    0.30890E-02     2.25739
   59    8   472    0.12893E-02     2.26771
   60    8   480    0.30552E-02     2.29215
   61    8   488    0.32571E-02     2.31821
   62    8   496    0.40150E-02     2.35033
   63    8   504    0.60918E-02     2.39906
   64    8   512    0.96851E-02     2.47654
   65    8   520    0.14589E-01     2.59326
   66    8   528    0.15277E-01     2.71547
   67    8   536    0.15997E-01     2.84345
   68    8   544    0.18327E-01     2.99007
   69    8   552    0.23688E-01     3.17957
   70    8   560    0.31000E-01     3.42757
   71    8   568    0.39722E-01     3.74535
   72    8   576    0.42227E-01     4.08316
   73    8   584    0.44523E-01     4.43935
   74    8   592    0.46642E-01     4.81249
   75    8   600    0.48605E-01     5.20133
   76    8   608    0.50427E-01     5.60474
   77    8   616    0.52120E-01     6.02171
   78    8   624    0.53696E-01     6.45127
   79    8   632    0.55164E-01     6.89258
   80    8   640    0.56532E-01     7.34484
   81    8   648    0.57809E-01     7.80731
   82    8   656    0.59002E-01     8.27933
   83    8   664    0.60117E-01     8.76026
   84    8   672    0.61160E-01     9.24954
   85    8   680    0.62138E-01     9.74665
   86    8   688    0.63055E-01    10.25109
   87    8   696    0.63917E-01    10.76243
   88    8   704    0.64726E-01    11.28024
   89    8   712    0.65488E-01    11.80414
   90    8   720    0.66205E-01    12.33378
   91    8   728    0.66882E-01    12.86884
   92    8   736    0.67521E-01    13.40900
   93    8   744    0.68125E-01    13.95400
   94    8   752    0.63204E-02    14.00456
Time Now =        10.8488  Delta time =         0.1112 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   50
Maximum scattering m (mmaxs) =   50
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Maximum l to include in the asymptotic region (lmasym) =   17
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   17
 Actual value of lmasym found =     17
Number of regions of the same l expansion (NAngReg) =   18
Angular regions
    1 L =    2  from (    1)         0.00399  to (    7)         0.02795
    2 L =    6  from (    8)         0.03194  to (   15)         0.07070
    3 L =    9  from (   16)         0.07624  to (   23)         0.13838
    4 L =   17  from (   24)         0.14726  to (   63)         0.65290
    5 L =   25  from (   64)         0.66456  to (   79)         0.80637
    6 L =   33  from (   80)         0.81504  to (   87)         0.86622
    7 L =   41  from (   88)         0.87353  to (   95)         0.91628
    8 L =   49  from (   96)         0.92239  to (  103)         0.96134
    9 L =   50  from (  104)         0.96691  to (  344)         1.39479
   10 L =   49  from (  345)         1.40301  to (  352)         1.46052
   11 L =   41  from (  353)         1.46977  to (  360)         1.53447
   12 L =   33  from (  361)         1.54662  to (  391)         1.88777
   13 L =   49  from (  392)         1.89845  to (  399)         1.97674
   14 L =   50  from (  400)         1.98792  to (  520)         2.59326
   15 L =   41  from (  521)         2.60854  to (  528)         2.71547
   16 L =   33  from (  529)         2.73147  to (  544)         2.99007
   17 L =   25  from (  545)         3.01376  to (  560)         3.42757
   18 L =   17  from (  561)         3.46729  to (  752)        14.00456
There are     3 angular regions for computing spherical harmonics
    1 lval =   17
    2 lval =   18
    3 lval =   50
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =      88
Proc id =    1  Last grid point =     104
Proc id =    2  Last grid point =     120
Proc id =    3  Last grid point =     136
Proc id =    4  Last grid point =     152
Proc id =    5  Last grid point =     168
Proc id =    6  Last grid point =     184
Proc id =    7  Last grid point =     200
Proc id =    8  Last grid point =     216
Proc id =    9  Last grid point =     232
Proc id =   10  Last grid point =     240
Proc id =   11  Last grid point =     256
Proc id =   12  Last grid point =     272
Proc id =   13  Last grid point =     288
Proc id =   14  Last grid point =     304
Proc id =   15  Last grid point =     320
Proc id =   16  Last grid point =     336
Proc id =   17  Last grid point =     352
Proc id =   18  Last grid point =     368
Proc id =   19  Last grid point =     400
Proc id =   20  Last grid point =     416
Proc id =   21  Last grid point =     432
Proc id =   22  Last grid point =     448
Proc id =   23  Last grid point =     456
Proc id =   24  Last grid point =     472
Proc id =   25  Last grid point =     488
Proc id =   26  Last grid point =     504
Proc id =   27  Last grid point =     520
Proc id =   28  Last grid point =     544
Proc id =   29  Last grid point =     600
Proc id =   30  Last grid point =     680
Proc id =   31  Last grid point =     752
Time Now =        11.5802  Delta time =         0.7314 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  Orig    1  Eng =  -20.622311  A1    1 at max irg =  200  r =   1.15075
     2  Orig    2  Eng =  -11.285722  B1    1 at max irg =  184  r =   1.14518
     3  Orig    3  Eng =  -11.285676  A1    1 at max irg =  184  r =   1.14518
     4  Orig    4  Eng =  -11.228894  A1    1 at max irg =  280  r =   1.19622
     5  Orig    5  Eng =  -11.227911  B1    1 at max irg =  280  r =   1.19622
     6  Orig    6  Eng =   -1.465105  A1    1 at max irg =  200  r =   1.15075
     7  Orig    7  Eng =   -1.086164  A1    1 at max irg =  256  r =   1.18665
     8  Orig    8  Eng =   -1.007985  B1    1 at max irg =  224  r =   1.16107
     9  Orig    9  Eng =   -0.810258  B1    1 at max irg =  296  r =   1.20591
    10  Orig   10  Eng =   -0.780675  A1    1 at max irg =  360  r =   1.53447
    11  Orig   11  Eng =   -0.742436  A1    1 at max irg =  368  r =   1.63165
    12  Orig   12  Eng =   -0.638018  B2    1 at max irg =  288  r =   1.20056
    13  Orig   13  Eng =   -0.611419  B1    1 at max irg =  400  r =   1.98792
    14  Orig   14  Eng =   -0.577787  B1    1 at max irg =  104  r =   0.96691
    15  Orig   15  Eng =   -0.566250  A1    1 at max irg =   96  r =   0.92239
    16  Orig   16  Eng =   -0.540204  A1    1 at max irg =  344  r =   1.39479
    17  Orig   17  Eng =   -0.398950  B2    1 at max irg =  320  r =   1.24748
    18  Orig   18  Eng =   -0.321795  A2    1 at max irg =  328  r =   1.28012

Rotation coefficients for orbital     1  grp =    1 A1    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 B1    1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 A1    1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 A1    1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 B1    1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 A1    1
     1  1.0000000000

Rotation coefficients for orbital     7  grp =    7 A1    1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    8 B1    1
     1  1.0000000000

Rotation coefficients for orbital     9  grp =    9 B1    1
     1  1.0000000000

Rotation coefficients for orbital    10  grp =   10 A1    1
     1  1.0000000000

Rotation coefficients for orbital    11  grp =   11 A1    1
     1  1.0000000000

Rotation coefficients for orbital    12  grp =   12 B2    1
     1  1.0000000000

Rotation coefficients for orbital    13  grp =   13 B1    1
     1  1.0000000000

Rotation coefficients for orbital    14  grp =   14 B1    1
     1  1.0000000000

Rotation coefficients for orbital    15  grp =   15 A1    1
     1  1.0000000000

Rotation coefficients for orbital    16  grp =   16 A1    1
     1  1.0000000000

Rotation coefficients for orbital    17  grp =   17 B2    1
     1  1.0000000000

Rotation coefficients for orbital    18  grp =   18 A2    1
     1  1.0000000000
Number of orbital groups and degeneracis are        18
  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
        18
  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
Time Now =        12.3059  Delta time =         0.7257 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   18
Orbital     1 of  A1    1 symmetry normalization integral =  0.99402198
Orbital     2 of  B1    1 symmetry normalization integral =  0.99884593
Orbital     3 of  A1    1 symmetry normalization integral =  0.99885383
Orbital     4 of  A1    1 symmetry normalization integral =  0.99800807
Orbital     5 of  B1    1 symmetry normalization integral =  0.99799413
Orbital     6 of  A1    1 symmetry normalization integral =  0.99976559
Orbital     7 of  A1    1 symmetry normalization integral =  0.99989080
Orbital     8 of  B1    1 symmetry normalization integral =  0.99994356
Orbital     9 of  B1    1 symmetry normalization integral =  0.99996430
Orbital    10 of  A1    1 symmetry normalization integral =  0.99994786
Orbital    11 of  A1    1 symmetry normalization integral =  0.99999007
Orbital    12 of  B2    1 symmetry normalization integral =  0.99999948
Orbital    13 of  B1    1 symmetry normalization integral =  0.99999134
Orbital    14 of  B1    1 symmetry normalization integral =  0.99999512
Orbital    15 of  A1    1 symmetry normalization integral =  0.99999437
Orbital    16 of  A1    1 symmetry normalization integral =  0.99999116
Orbital    17 of  B2    1 symmetry normalization integral =  0.99999979
Orbital    18 of  A2    1 symmetry normalization integral =  1.00000000
Time Now =        16.1080  Delta time =         3.8021 End ExpOrb

+ Command FileName
+ 'MatrixElements' 'FuranB1.idy' 'REWIND'
Opening file FuranB1.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   18
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   3  name - B1    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A1    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - A1    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   3  name - B1    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A1    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - A1    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   3  name - B1    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   3  name - B1    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - A1    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   1  name - A1    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   4  name - B2    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   3  name - B1    1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   3  name - B1    1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   1  name - A1    1
Set   16  has degeneracy     1
Orbital     1  is num    16  type =   1  name - A1    1
Set   17  has degeneracy     1
Orbital     1  is num    17  type =   4  name - B2    1
Set   18  has degeneracy     1
Orbital     1  is num    18  type =   2  name - A2    1
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B1       occ = 2
    6  A1       occ = 2
    7  A1       occ = 2
    8  B1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  A1       occ = 2
   12  B2       occ = 2
   13  B1       occ = 2
   14  B1       occ = 2
   15  A1       occ = 2
   16  A1       occ = 2
   17  B2       occ = 2
   18  A2       occ = 1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Symmetry of the continuum orbital is A2   
Symmetry of the total state is A1   
Spin degeneracy of the total state is =    1
Symmetry of the target state is A2   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B1       occ = 2
    6  A1       occ = 2
    7  A1       occ = 2
    8  B1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  A1       occ = 2
   12  B2       occ = 2
   13  B1       occ = 2
   14  B1       occ = 2
   15  A1       occ = 2
   16  A1       occ = 2
   17  B2       occ = 2
   18  A2       occ = 2
Open shell symmetry types
    1  A2     iele =    1
Use only configuration of type A2   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A2    (  1)

 representation A2     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  A2     iele =    1
    2  A2     iele =    1
Use only configuration of type A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)

 representation A1     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  A2     iele =    1
Use only configuration of type A2   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A2    (  1)

 representation A2     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   38
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   36   37
Closed shell target
Time Now =        16.1090  Delta time =         0.0010 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   38
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   36   37
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   38
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   36   37
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    2
Symmetry of target =    2
Symmetry of total states =    1

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   35|   37>

Reduced formula list
    1   18    1 -0.1414213562E+01
Time Now =        16.1094  Delta time =         0.0004 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     2 or A2   
Symmetry of total final state (iTotalSym) =     1 or A1   
Symmetry of the initial state (iInitSym) =     1 or A1   
Symmetry of the ionized target state (iTargSym) =     2 or A2   
List of unique symmetry types
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
Unique dipole matrix type     1 Dipole symmetry type =A1   
     Final state symmetry type = A1     Target sym =A2   
     Continuum type =A2   
In the product of the symmetry types A1    B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types A1    B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    B1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    B2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
Unique dipole matrix type     2 Dipole symmetry type =B1   
     Final state symmetry type = B1     Target sym =A2   
     Continuum type =B2   
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A2   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    B1   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
Unique dipole matrix type     3 Dipole symmetry type =B2   
     Final state symmetry type = B2     Target sym =A2   
     Continuum type =B1   
In the product of the symmetry types B2    B2   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Irreducible representation containing the dipole operator is A1   
Number of different dipole operators in this representation is     1
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  0.00000000  1.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 18  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =A2   
Time Now =        25.9583  Delta time =         9.8490 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     35.00000000
Time Now =        26.2374  Delta time =         0.2790 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.35000000E+02 facnorm =  0.10000000E+01
Time Now =        26.4056  Delta time =         0.1682 Electronic part
Time Now =        26.6543  Delta time =         0.2488 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.88800000E+01  eV
 Do E =  0.16100000E+01 eV (  0.59166415E-01 AU)
Time Now =        26.9860  Delta time =         0.3316 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   15
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    56
Number of partial waves (np) =   441
Number of asymptotic solutions on the right (NAsymR) =    56
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   17
Number of partial waves in the asymptotic region (npasym) =   72
Number of orthogonality constraints (NOrthUse) =    1
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  324
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   15
Highest l used at large r (lpasym) =   17
Higest l used in the asymptotic potential (lpzb) =   34
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  156
Time Now =        27.0243  Delta time =         0.0383 Energy independent setup

Compute solution for E =    1.6100000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44964032E-14 Asymp Coef   =  -0.47064574E-08 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.11897460E-02 Asymp Moment =  -0.10526976E+00 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) = -0.65696526E-03 Asymp Moment =   0.13567821E+01 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.15875241E-03 Asymp Moment =  -0.32785969E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.21681871E-17
 i =  2  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.24967966E-17
 i =  3  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.27813790E-17
 i =  4  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.30067195E-17
For potential     3
Number of asymptotic regions =      74
Final point in integration =   0.57390131E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =       218.7351  Delta time =       191.7108 End SolveHomo
      Final Dipole matrix
     ROW  1
  ( 0.35232175E-02, 0.24482661E+00) ( 0.20726379E+01, 0.41554461E+01)
  (-0.54473260E+00,-0.32271962E+00) ( 0.25841838E+00, 0.16088609E+00)
  ( 0.36106067E-01, 0.48853887E-01) ( 0.71676736E-01, 0.12011998E-01)
  (-0.22259121E-02,-0.16121793E-03) (-0.92118626E-02, 0.98646450E-03)
  ( 0.50936504E-02,-0.63588138E-03) ( 0.12199084E-03, 0.28150997E-06)
  ( 0.60771741E-03,-0.18021443E-04) ( 0.79282863E-03,-0.27508811E-03)
  ( 0.25447773E-04, 0.37741798E-04) (-0.75554009E-04,-0.17793635E-04)
  (-0.46955929E-04, 0.52242610E-04) ( 0.39950403E-04,-0.27787876E-04)
  (-0.34976209E-05, 0.11121081E-06) ( 0.47029217E-05,-0.21076014E-05)
  ( 0.30738670E-05,-0.21891241E-05) ( 0.44052004E-05,-0.37837185E-05)
  ( 0.19336536E-08, 0.53009502E-07) ( 0.28930257E-06, 0.56930282E-07)
  (-0.72109527E-06, 0.26884217E-06) (-0.44813466E-07, 0.22327143E-06)
  ( 0.15035976E-06,-0.22876589E-06) ( 0.13022641E-08, 0.16413408E-08)
  (-0.25370325E-07, 0.11694631E-08) ( 0.36153073E-07,-0.25429837E-07)
  ( 0.11070886E-08,-0.13804763E-07) ( 0.11800836E-07,-0.22475305E-07)
  (-0.90897287E-09,-0.15138801E-09) ( 0.17858644E-08,-0.94722542E-10)
  ( 0.14090146E-09, 0.73875768E-09) (-0.25506465E-08, 0.21145177E-08)
  ( 0.86611677E-11, 0.15848752E-09) ( 0.26600289E-09,-0.95894994E-09)
  ( 0.97436852E-10,-0.14165474E-10) (-0.13601035E-09, 0.48253078E-10)
  (-0.27152706E-10,-0.37399653E-10) ( 0.12006808E-09,-0.12500164E-09)
  (-0.47528911E-10,-0.33947273E-10) ( 0.11043846E-10,-0.77403517E-10)
  (-0.40277224E-11, 0.15309795E-11) ( 0.30150100E-11,-0.30474989E-11)
  ( 0.52586082E-11, 0.49425958E-12) (-0.79482237E-12, 0.46271241E-11)
  (-0.58518021E-11, 0.65618117E-11) (-0.84892410E-12,-0.10396419E-11)
  ( 0.65279327E-13,-0.25265163E-11) (-0.25983405E-13,-0.44660266E-13)
  ( 0.30611334E-12, 0.20800887E-13) (-0.70255300E-12, 0.22590453E-12)
  ( 0.19894072E-12,-0.30161922E-12) ( 0.20050462E-12,-0.30362669E-12)
  (-0.22284088E-12,-0.30055554E-13) (-0.23544798E-13,-0.17836327E-12)
     ROW  2
  (-0.43878354E-02, 0.57075193E-01) ( 0.54223696E+00, 0.10900362E+01)
  (-0.16145837E+00,-0.84601711E-01) ( 0.74848573E-01, 0.41678311E-01)
  ( 0.90483566E-02, 0.12168065E-01) ( 0.18783589E-01, 0.32451403E-02)
  (-0.49781435E-03,-0.81994167E-04) (-0.26376437E-02, 0.39490835E-03)
  ( 0.14263758E-02,-0.22994527E-03) ( 0.26900305E-04,-0.43159845E-05)
  ( 0.15874141E-03,-0.75904719E-05) ( 0.20124724E-03,-0.71756598E-04)
  ( 0.73536004E-05, 0.97258137E-05) (-0.21049980E-04,-0.45689007E-05)
  (-0.11888859E-04, 0.14962104E-04) ( 0.10867673E-04,-0.79714464E-05)
  (-0.10545194E-05, 0.58117987E-07) ( 0.13976814E-05,-0.62036107E-06)
  ( 0.68650020E-06,-0.57286641E-06) ( 0.11610014E-05,-0.96938827E-06)
  ( 0.96335379E-08, 0.11413226E-07) ( 0.68041785E-07, 0.16565011E-07)
  (-0.19447123E-06, 0.74932368E-07) (-0.29512831E-08, 0.60937847E-07)
  ( 0.40570896E-07,-0.63373062E-07) (-0.53396658E-09, 0.47302104E-09)
  (-0.62402833E-08, 0.44726095E-09) ( 0.10047585E-07,-0.73779292E-08)
  (-0.10493437E-09,-0.32343352E-08) ( 0.34719039E-08,-0.59077370E-08)
  (-0.23398588E-09,-0.54686853E-10) ( 0.52982890E-09,-0.25409682E-10)
  (-0.61738087E-10, 0.21832557E-09) (-0.67513325E-09, 0.57670748E-09)
  ( 0.55316112E-10, 0.34074488E-10) ( 0.73099508E-10,-0.26316163E-09)
  ( 0.28494331E-10,-0.42889232E-11) (-0.44231085E-10, 0.15029636E-10)
  ( 0.11190699E-11,-0.12626987E-10) ( 0.31171515E-10,-0.34550390E-10)
  (-0.10977658E-10,-0.72588561E-11) ( 0.49415857E-11,-0.21163929E-10)
  (-0.13341747E-11, 0.43127690E-12) ( 0.12622453E-11,-0.93116283E-12)
  ( 0.12843612E-11, 0.22094721E-12) (-0.68372361E-12, 0.13575519E-11)
  (-0.14895957E-11, 0.17924528E-11) ( 0.41204084E-14,-0.34935414E-12)
  ( 0.24269988E-13,-0.69447244E-12) ( 0.13948721E-13,-0.14620935E-13)
  ( 0.54855211E-13, 0.10652325E-13) (-0.19069920E-12, 0.64136761E-13)
  ( 0.85007745E-13,-0.97334958E-13) ( 0.47513702E-13,-0.79366398E-13)
  (-0.45225757E-13,-0.66370726E-14) (-0.24063494E-15,-0.51130593E-13)
MaxIter =   8 c.s. =     23.65279386 rmsk=     0.00000000  Abs eps    0.11986808E-05  Rel eps    0.50225451E-07
Time Now =       422.3200  Delta time =       203.5850 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       422.3207  Delta time =         0.0007 End CnvIdy
Found     1 energies :
     1.61000000
List of matrix element types found   Number =    1
    1  Cont Sym A2     Targ Sym A2     Total Sym A1   
Keeping     1 energies :
     1.61000000
Time Now =       422.3208  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      8.8800 eV
Label -Furan molecular ionization
Cross section by partial wave      F
Cross Sections for Furan molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.14602153E+02

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.99481107E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.67795270E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.29447885E-02

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.23077731E-02

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.17716941E-02

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900    14.6022     9.9481     6.7795    -0.0029    -0.0023    -0.0018
Time Now =       422.3256  Delta time =         0.0048 End CrossSection
+ Data Record ScatSym - 'B1'
+ Data Record ScatContSym - 'B2'

+ Command FileName
+ 'MatrixElements' 'FuranB2.idy' 'REWIND'
Opening file FuranB2.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   18
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   3  name - B1    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A1    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - A1    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   3  name - B1    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A1    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - A1    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   3  name - B1    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   3  name - B1    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - A1    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   1  name - A1    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   4  name - B2    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   3  name - B1    1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   3  name - B1    1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   1  name - A1    1
Set   16  has degeneracy     1
Orbital     1  is num    16  type =   1  name - A1    1
Set   17  has degeneracy     1
Orbital     1  is num    17  type =   4  name - B2    1
Set   18  has degeneracy     1
Orbital     1  is num    18  type =   2  name - A2    1
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B1       occ = 2
    6  A1       occ = 2
    7  A1       occ = 2
    8  B1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  A1       occ = 2
   12  B2       occ = 2
   13  B1       occ = 2
   14  B1       occ = 2
   15  A1       occ = 2
   16  A1       occ = 2
   17  B2       occ = 2
   18  A2       occ = 1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Symmetry of the continuum orbital is B2   
Symmetry of the total state is B1   
Spin degeneracy of the total state is =    1
Symmetry of the target state is A2   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B1       occ = 2
    6  A1       occ = 2
    7  A1       occ = 2
    8  B1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  A1       occ = 2
   12  B2       occ = 2
   13  B1       occ = 2
   14  B1       occ = 2
   15  A1       occ = 2
   16  A1       occ = 2
   17  B2       occ = 2
   18  A2       occ = 2
Open shell symmetry types
    1  A2     iele =    1
Use only configuration of type A2   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A2    (  1)

 representation A2     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  A2     iele =    1
    2  B2     iele =    1
Use only configuration of type B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)

 representation B1     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  A2     iele =    1
Use only configuration of type A2   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A2    (  1)

 representation A2     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   38
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   36   37
Closed shell target
Time Now =       422.3264  Delta time =         0.0008 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   38
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   36   37
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   38
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   36   37
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    4
Symmetry of target =    2
Symmetry of total states =    3

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   35|   37>

Reduced formula list
    1   18    1 -0.1414213562E+01
Time Now =       422.3266  Delta time =         0.0002 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     4 or B2   
Symmetry of total final state (iTotalSym) =     3 or B1   
Symmetry of the initial state (iInitSym) =     1 or A1   
Symmetry of the ionized target state (iTargSym) =     2 or A2   
List of unique symmetry types
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
Unique dipole matrix type     1 Dipole symmetry type =A1   
     Final state symmetry type = A1     Target sym =A2   
     Continuum type =A2   
In the product of the symmetry types A1    B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types A1    B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    B1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    B2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
Unique dipole matrix type     2 Dipole symmetry type =B1   
     Final state symmetry type = B1     Target sym =A2   
     Continuum type =B2   
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A2   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    B1   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
Unique dipole matrix type     3 Dipole symmetry type =B2   
     Final state symmetry type = B2     Target sym =A2   
     Continuum type =B1   
In the product of the symmetry types B2    B2   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Irreducible representation containing the dipole operator is B1   
Number of different dipole operators in this representation is     1
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  1.00000000  0.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 18  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =B2   
Time Now =       432.1911  Delta time =         9.8645 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     35.00000000
Time Now =       432.4722  Delta time =         0.2811 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.35000000E+02 facnorm =  0.10000000E+01
Time Now =       432.6401  Delta time =         0.1679 Electronic part
Time Now =       432.8890  Delta time =         0.2489 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.88800000E+01  eV
 Do E =  0.16100000E+01 eV (  0.59166415E-01 AU)
Time Now =       433.2212  Delta time =         0.3322 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = B2    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   15
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    56
Number of partial waves (np) =   456
Number of asymptotic solutions on the right (NAsymR) =    64
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   17
Number of partial waves in the asymptotic region (npasym) =   81
Number of orthogonality constraints (NOrthUse) =    2
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  324
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   15
Highest l used at large r (lpasym) =   17
Higest l used in the asymptotic potential (lpzb) =   34
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  169
Time Now =       433.2591  Delta time =         0.0379 Energy independent setup

Compute solution for E =    1.6100000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44964032E-14 Asymp Coef   =  -0.47064574E-08 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.11897460E-02 Asymp Moment =  -0.10526976E+00 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) = -0.65696526E-03 Asymp Moment =   0.13567821E+01 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.15875241E-03 Asymp Moment =  -0.32785969E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.21681871E-17
 i =  2  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.24967966E-17
 i =  3  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.27813790E-17
 i =  4  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.30067195E-17
For potential     3
Number of asymptotic regions =      74
Final point in integration =   0.57390131E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =       648.7033  Delta time =       215.4443 End SolveHomo
      Final Dipole matrix
     ROW  1
  (-0.49552241E-01,-0.44729720E-01) ( 0.10244214E+01, 0.14109731E+01)
  (-0.11996797E+01,-0.32132175E+00) (-0.18716254E+01, 0.60069592E+00)
  (-0.10895124E+00,-0.11152968E+00) ( 0.26117345E+00, 0.39921944E-01)
  (-0.65110481E-02,-0.14378280E-01) (-0.45112779E-01, 0.36689246E-01)
  (-0.22509141E-01, 0.22191009E-01) (-0.58904131E-02, 0.28960805E-04)
  ( 0.79326795E-02,-0.37669599E-02) (-0.16014171E-02,-0.49530506E-03)
  (-0.17102511E-04,-0.39372194E-03) (-0.99030234E-04, 0.55454813E-03)
  (-0.33170146E-03, 0.42874649E-03) ( 0.62693614E-04, 0.23960886E-03)
  (-0.21160032E-04, 0.51430172E-05) (-0.37655564E-05, 0.38399235E-05)
  ( 0.57478453E-04,-0.80911930E-04) (-0.46864070E-04, 0.26197238E-04)
  (-0.58008759E-07,-0.28199770E-05) (-0.22843926E-06, 0.21762783E-05)
  (-0.40929143E-06, 0.38460436E-05) (-0.88549087E-06, 0.30148958E-05)
  ( 0.20290024E-06, 0.50715063E-06) ( 0.17797821E-07,-0.29774483E-07)
  (-0.19584324E-06, 0.23321567E-06) ( 0.31796021E-06,-0.40466082E-06)
  (-0.39909425E-07,-0.37629531E-06) (-0.29227378E-06, 0.28096274E-06)
  (-0.39204783E-08,-0.73848760E-09) ( 0.10688967E-07,-0.17480135E-07)
  (-0.18443910E-07, 0.32587621E-07) ( 0.16355180E-07, 0.12035077E-07)
  (-0.11276610E-07, 0.11363269E-07) (-0.66131370E-08, 0.22808433E-08)
  ( 0.27073391E-09,-0.21643668E-09) (-0.66940673E-09, 0.86608671E-09)
  ( 0.29965168E-09,-0.39032378E-09) ( 0.10694566E-08,-0.23945406E-08)
  (-0.10053285E-08,-0.63700462E-09) (-0.13569630E-08, 0.14070916E-08)
  (-0.29371542E-10, 0.76412914E-11) ( 0.61282918E-10,-0.38827856E-10)
  (-0.39072817E-10,-0.89087767E-11) (-0.44306552E-10, 0.17253338E-09)
  ( 0.97869873E-10,-0.17296878E-10) (-0.92890364E-10, 0.53588812E-10)
  (-0.44274887E-10, 0.24307158E-10) ( 0.15307895E-11,-0.87744645E-12)
  (-0.28813922E-11, 0.21498887E-11) ( 0.11770219E-11, 0.60631168E-12)
  ( 0.85389835E-12,-0.49623385E-11) ( 0.25028740E-11,-0.68573383E-11)
  (-0.44443393E-11, 0.33599407E-12) (-0.50552629E-11, 0.51554199E-11)
  (-0.65764381E-15,-0.12855370E-13) (-0.90060716E-13, 0.53469211E-13)
  ( 0.28933550E-12,-0.23549108E-12) (-0.37921662E-12, 0.32620222E-12)
  ( 0.11211512E-12, 0.39574441E-12) ( 0.22526885E-12,-0.17168865E-12)
  (-0.37401276E-12, 0.24255665E-12) (-0.13630927E-12, 0.11845275E-12)
     ROW  2
  ( 0.35261513E-01,-0.63302864E-01) ( 0.31689910E+00, 0.37216191E+00)
  (-0.33639112E+00,-0.57308472E-01) (-0.68618736E+00, 0.16590044E+00)
  (-0.31017320E-01,-0.30615237E-01) ( 0.68515354E-01, 0.64942054E-02)
  (-0.17183215E-02,-0.37981433E-02) (-0.13556645E-01, 0.11227352E-01)
  (-0.81614848E-02, 0.81196536E-02) (-0.18127275E-02, 0.16763845E-03)
  ( 0.23176839E-02,-0.13669539E-02) (-0.59555443E-03,-0.63236788E-06)
  (-0.29272084E-05,-0.11624290E-03) (-0.21936844E-04, 0.16306304E-03)
  (-0.92803600E-04, 0.13798072E-03) ( 0.10176291E-04, 0.90457780E-04)
  (-0.63310421E-05, 0.27438102E-05) (-0.25839135E-05, 0.41183188E-06)
  ( 0.15782017E-04,-0.25122213E-04) (-0.12746180E-04, 0.99225086E-05)
  (-0.14310884E-06,-0.84871917E-06) ( 0.24230459E-06, 0.60836013E-06)
  (-0.16393063E-06, 0.11335652E-05) (-0.16657584E-06, 0.98849096E-06)
  ( 0.14904350E-06, 0.28641649E-06) ( 0.12720044E-07,-0.87112187E-08)
  (-0.71938290E-07, 0.78469672E-07) ( 0.80774430E-07,-0.12698471E-06)
  (-0.17516160E-07,-0.11115680E-06) (-0.64461632E-07, 0.93531325E-07)
  (-0.18610180E-08,-0.59221600E-10) ( 0.38167269E-08,-0.57105807E-08)
  (-0.36274953E-08, 0.94508413E-08) ( 0.37897716E-08, 0.35033096E-08)
  (-0.14857955E-08, 0.39451911E-08) (-0.71369057E-09, 0.95084916E-09)
  ( 0.12500265E-09,-0.73741447E-10) (-0.25525142E-09, 0.27586112E-09)
  ( 0.69413080E-10,-0.65827701E-10) ( 0.20143935E-09,-0.74189263E-09)
  (-0.31178164E-09,-0.15911221E-09) (-0.23090147E-09, 0.42579973E-09)
  (-0.95888940E-11, 0.31427820E-11) ( 0.16513059E-10,-0.12653706E-10)
  (-0.65025456E-11,-0.45857465E-11) (-0.72976475E-11, 0.48830203E-10)
  ( 0.24924017E-10,-0.38334605E-11) (-0.14149922E-10, 0.15950876E-10)
  (-0.66108739E-11, 0.60421752E-11) ( 0.42805774E-12,-0.25923195E-12)
  (-0.59395550E-12, 0.55098703E-12) (-0.13474050E-12, 0.43229107E-12)
  ( 0.49251092E-12,-0.14251380E-11) (-0.86778499E-13,-0.20085779E-11)
  (-0.11872649E-11, 0.25136799E-12) (-0.72051178E-12, 0.13739958E-11)
  (-0.21567762E-14,-0.38477699E-14) (-0.27607498E-13, 0.20123757E-13)
  ( 0.84767614E-13,-0.78707321E-13) (-0.97579503E-13, 0.91295260E-13)
  ( 0.53931335E-13, 0.10653411E-12) ( 0.58639645E-13,-0.43979195E-13)
  (-0.57140658E-13, 0.60792587E-13) (-0.19969414E-13, 0.26042319E-13)
MaxIter =   8 c.s. =      9.41600249 rmsk=     0.00000000  Abs eps    0.24308506E-05  Rel eps    0.14162653E-07
Time Now =       855.4531  Delta time =       206.7497 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =       855.4537  Delta time =         0.0006 End CnvIdy
Found     1 energies :
     1.61000000
List of matrix element types found   Number =    1
    1  Cont Sym B2     Targ Sym A2     Total Sym B1   
Keeping     1 energies :
     1.61000000
Time Now =       855.4538  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      8.8800 eV
Label -Furan molecular ionization
Cross section by partial wave      F
Cross Sections for Furan molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.56425045E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.45934295E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.38462049E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.35176373E+00

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.31021164E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.27473333E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     5.6425     4.5934     3.8462    -0.3518    -0.3102    -0.2747
Time Now =       855.4586  Delta time =         0.0048 End CrossSection
+ Data Record ScatSym - 'A1'
+ Data Record ScatContSym - 'A2'

+ Command FileName
+ 'MatrixElements' 'FuranA2.idy' 'REWIND'
Opening file FuranA2.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   18
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A1    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   3  name - B1    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A1    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - A1    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   3  name - B1    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A1    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - A1    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   3  name - B1    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   3  name - B1    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - A1    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   1  name - A1    1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   4  name - B2    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   3  name - B1    1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   3  name - B1    1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   1  name - A1    1
Set   16  has degeneracy     1
Orbital     1  is num    16  type =   1  name - A1    1
Set   17  has degeneracy     1
Orbital     1  is num    17  type =   4  name - B2    1
Set   18  has degeneracy     1
Orbital     1  is num    18  type =   2  name - A2    1
Orbital occupations by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B1       occ = 2
    6  A1       occ = 2
    7  A1       occ = 2
    8  B1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  A1       occ = 2
   12  B2       occ = 2
   13  B1       occ = 2
   14  B1       occ = 2
   15  A1       occ = 2
   16  A1       occ = 2
   17  B2       occ = 2
   18  A2       occ = 1
The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    B1    (  1)    B2    (  1)
Symmetry of the continuum orbital is A2   
Symmetry of the total state is A1   
Spin degeneracy of the total state is =    1
Symmetry of the target state is A2   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A1   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A1       occ = 2
    2  B1       occ = 2
    3  A1       occ = 2
    4  A1       occ = 2
    5  B1       occ = 2
    6  A1       occ = 2
    7  A1       occ = 2
    8  B1       occ = 2
    9  B1       occ = 2
   10  A1       occ = 2
   11  A1       occ = 2
   12  B2       occ = 2
   13  B1       occ = 2
   14  B1       occ = 2
   15  A1       occ = 2
   16  A1       occ = 2
   17  B2       occ = 2
   18  A2       occ = 2
Open shell symmetry types
    1  A2     iele =    1
Use only configuration of type A2   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A2    (  1)

 representation A2     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  A2     iele =    1
    2  A2     iele =    1
Use only configuration of type A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)

 representation A1     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  A2     iele =    1
Use only configuration of type A2   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A2    (  1)

 representation A2     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   38
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   36   37
Closed shell target
Time Now =       855.4596  Delta time =         0.0010 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   38
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   36   37
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   38
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   36   37
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    2
Symmetry of target =    2
Symmetry of total states =    1

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   35|   37>

Reduced formula list
    1   18    1 -0.1414213562E+01
Time Now =       855.4599  Delta time =         0.0003 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     2 or A2   
Symmetry of total final state (iTotalSym) =     1 or A1   
Symmetry of the initial state (iInitSym) =     1 or A1   
Symmetry of the ionized target state (iTargSym) =     2 or A2   
List of unique symmetry types
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
Unique dipole matrix type     1 Dipole symmetry type =A1   
     Final state symmetry type = A1     Target sym =A2   
     Continuum type =A2   
In the product of the symmetry types A1    B1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types A1    B2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B1    A2   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B1    B1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    B2   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
Unique dipole matrix type     2 Dipole symmetry type =B1   
     Final state symmetry type = B1     Target sym =A2   
     Continuum type =B2   
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
In the product of the symmetry types B2    A2   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    B1   
 Each irreducable representation is present the number of times indicated
    A2    (  1)
Unique dipole matrix type     3 Dipole symmetry type =B2   
     Final state symmetry type = B2     Target sym =A2   
     Continuum type =B1   
In the product of the symmetry types B2    B2   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
In the product of the symmetry types B1    A1   
 Each irreducable representation is present the number of times indicated
    B1    (  1)
In the product of the symmetry types B2    A1   
 Each irreducable representation is present the number of times indicated
    B2    (  1)
Irreducible representation containing the dipole operator is A1   
Number of different dipole operators in this representation is     1
In the product of the symmetry types A1    A1   
 Each irreducable representation is present the number of times indicated
    A1    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  0.00000000  1.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 18  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =A2   
Time Now =       865.3239  Delta time =         9.8640 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     35.00000000
Time Now =       865.6043  Delta time =         0.2804 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.35000000E+02 facnorm =  0.10000000E+01
Time Now =       865.7726  Delta time =         0.1682 Electronic part
Time Now =       866.0212  Delta time =         0.2487 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.88800000E+01  eV
 Do E =  0.16100000E+01 eV (  0.59166415E-01 AU)
Time Now =       866.3527  Delta time =         0.3315 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A2    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   15
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    56
Number of partial waves (np) =   441
Number of asymptotic solutions on the right (NAsymR) =    56
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   17
Number of partial waves in the asymptotic region (npasym) =   72
Number of orthogonality constraints (NOrthUse) =    1
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  324
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   15
Highest l used at large r (lpasym) =   17
Higest l used in the asymptotic potential (lpzb) =   34
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  156
Time Now =       866.3907  Delta time =         0.0379 Energy independent setup

Compute solution for E =    1.6100000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.44964032E-14 Asymp Coef   =  -0.47064574E-08 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.11897460E-02 Asymp Moment =  -0.10526976E+00 (e Angs^(n-1)) 
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) = -0.65696526E-03 Asymp Moment =   0.13567821E+01 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.15875241E-03 Asymp Moment =  -0.32785969E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.21681871E-17
 i =  2  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.24967966E-17
 i =  3  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.27813790E-17
 i =  4  exps = -0.10585916E+03 -0.20000000E+01  stpote =  0.30067195E-17
For potential     3
Number of asymptotic regions =      74
Final point in integration =   0.57390131E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =      1058.0510  Delta time =       191.6603 End SolveHomo
      Final Dipole matrix
     ROW  1
  ( 0.35232175E-02, 0.24482661E+00) ( 0.20726379E+01, 0.41554461E+01)
  (-0.54473260E+00,-0.32271962E+00) ( 0.25841838E+00, 0.16088609E+00)
  ( 0.36106067E-01, 0.48853887E-01) ( 0.71676736E-01, 0.12011998E-01)
  (-0.22259121E-02,-0.16121793E-03) (-0.92118626E-02, 0.98646450E-03)
  ( 0.50936504E-02,-0.63588138E-03) ( 0.12199084E-03, 0.28150997E-06)
  ( 0.60771741E-03,-0.18021443E-04) ( 0.79282863E-03,-0.27508811E-03)
  ( 0.25447773E-04, 0.37741798E-04) (-0.75554009E-04,-0.17793635E-04)
  (-0.46955929E-04, 0.52242610E-04) ( 0.39950403E-04,-0.27787876E-04)
  (-0.34976209E-05, 0.11121081E-06) ( 0.47029217E-05,-0.21076014E-05)
  ( 0.30738670E-05,-0.21891241E-05) ( 0.44052004E-05,-0.37837185E-05)
  ( 0.19336536E-08, 0.53009502E-07) ( 0.28930257E-06, 0.56930282E-07)
  (-0.72109527E-06, 0.26884217E-06) (-0.44813466E-07, 0.22327143E-06)
  ( 0.15035976E-06,-0.22876589E-06) ( 0.13022641E-08, 0.16413408E-08)
  (-0.25370325E-07, 0.11694631E-08) ( 0.36153073E-07,-0.25429837E-07)
  ( 0.11070886E-08,-0.13804763E-07) ( 0.11800836E-07,-0.22475305E-07)
  (-0.90897287E-09,-0.15138801E-09) ( 0.17858644E-08,-0.94722542E-10)
  ( 0.14090146E-09, 0.73875768E-09) (-0.25506465E-08, 0.21145177E-08)
  ( 0.86611677E-11, 0.15848752E-09) ( 0.26600289E-09,-0.95894994E-09)
  ( 0.97436852E-10,-0.14165474E-10) (-0.13601035E-09, 0.48253078E-10)
  (-0.27152706E-10,-0.37399653E-10) ( 0.12006808E-09,-0.12500164E-09)
  (-0.47528911E-10,-0.33947273E-10) ( 0.11043846E-10,-0.77403517E-10)
  (-0.40277224E-11, 0.15309795E-11) ( 0.30150100E-11,-0.30474989E-11)
  ( 0.52586082E-11, 0.49425958E-12) (-0.79482237E-12, 0.46271241E-11)
  (-0.58518021E-11, 0.65618117E-11) (-0.84892410E-12,-0.10396419E-11)
  ( 0.65279327E-13,-0.25265163E-11) (-0.25983405E-13,-0.44660266E-13)
  ( 0.30611334E-12, 0.20800887E-13) (-0.70255300E-12, 0.22590453E-12)
  ( 0.19894072E-12,-0.30161922E-12) ( 0.20050462E-12,-0.30362669E-12)
  (-0.22284088E-12,-0.30055554E-13) (-0.23544798E-13,-0.17836327E-12)
     ROW  2
  (-0.43878354E-02, 0.57075193E-01) ( 0.54223696E+00, 0.10900362E+01)
  (-0.16145837E+00,-0.84601711E-01) ( 0.74848573E-01, 0.41678311E-01)
  ( 0.90483566E-02, 0.12168065E-01) ( 0.18783589E-01, 0.32451403E-02)
  (-0.49781435E-03,-0.81994167E-04) (-0.26376437E-02, 0.39490835E-03)
  ( 0.14263758E-02,-0.22994527E-03) ( 0.26900305E-04,-0.43159845E-05)
  ( 0.15874141E-03,-0.75904719E-05) ( 0.20124724E-03,-0.71756598E-04)
  ( 0.73536004E-05, 0.97258137E-05) (-0.21049980E-04,-0.45689007E-05)
  (-0.11888859E-04, 0.14962104E-04) ( 0.10867673E-04,-0.79714464E-05)
  (-0.10545194E-05, 0.58117987E-07) ( 0.13976814E-05,-0.62036107E-06)
  ( 0.68650020E-06,-0.57286641E-06) ( 0.11610014E-05,-0.96938827E-06)
  ( 0.96335379E-08, 0.11413226E-07) ( 0.68041785E-07, 0.16565011E-07)
  (-0.19447123E-06, 0.74932368E-07) (-0.29512831E-08, 0.60937847E-07)
  ( 0.40570896E-07,-0.63373062E-07) (-0.53396658E-09, 0.47302104E-09)
  (-0.62402833E-08, 0.44726095E-09) ( 0.10047585E-07,-0.73779292E-08)
  (-0.10493437E-09,-0.32343352E-08) ( 0.34719039E-08,-0.59077370E-08)
  (-0.23398588E-09,-0.54686853E-10) ( 0.52982890E-09,-0.25409682E-10)
  (-0.61738087E-10, 0.21832557E-09) (-0.67513325E-09, 0.57670748E-09)
  ( 0.55316112E-10, 0.34074488E-10) ( 0.73099508E-10,-0.26316163E-09)
  ( 0.28494331E-10,-0.42889232E-11) (-0.44231085E-10, 0.15029636E-10)
  ( 0.11190699E-11,-0.12626987E-10) ( 0.31171515E-10,-0.34550390E-10)
  (-0.10977658E-10,-0.72588561E-11) ( 0.49415857E-11,-0.21163929E-10)
  (-0.13341747E-11, 0.43127690E-12) ( 0.12622453E-11,-0.93116283E-12)
  ( 0.12843612E-11, 0.22094721E-12) (-0.68372361E-12, 0.13575519E-11)
  (-0.14895957E-11, 0.17924528E-11) ( 0.41204084E-14,-0.34935414E-12)
  ( 0.24269988E-13,-0.69447244E-12) ( 0.13948721E-13,-0.14620935E-13)
  ( 0.54855211E-13, 0.10652325E-13) (-0.19069920E-12, 0.64136761E-13)
  ( 0.85007745E-13,-0.97334958E-13) ( 0.47513702E-13,-0.79366398E-13)
  (-0.45225757E-13,-0.66370726E-14) (-0.24063494E-15,-0.51130593E-13)
MaxIter =   8 c.s. =     23.65279386 rmsk=     0.00000000  Abs eps    0.11986808E-05  Rel eps    0.50225451E-07
Time Now =      1260.1295  Delta time =       202.0785 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      1260.1300  Delta time =         0.0005 End CnvIdy
Found     1 energies :
     1.61000000
List of matrix element types found   Number =    1
    1  Cont Sym A2     Targ Sym A2     Total Sym A1   
Keeping     1 energies :
     1.61000000
Time Now =      1260.1301  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      8.8800 eV
Label -Furan molecular ionization
Cross section by partial wave      F
Cross Sections for Furan molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.14602153E+02

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.99481107E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.67795270E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.29447885E-02

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.23077731E-02

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.17716941E-02

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900    14.6022     9.9481     6.7795    -0.0029    -0.0023    -0.0018
Time Now =      1260.1349  Delta time =         0.0048 End CrossSection

+ Command GetCro
+ 'FuranB1.idy' 'FuranB2.idy' 'FuranA2.idy'
Taking dipole matrix from file FuranB1.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      1260.1354  Delta time =         0.0005 End CnvIdy
Taking dipole matrix from file FuranB2.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      1260.1360  Delta time =         0.0006 End CnvIdy
Taking dipole matrix from file FuranA2.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Duplicate entry, replace, energy =     1.61000  Symmetry is   A2     A2     A1   
Max Diff =  0.00000000E+00  Max Val =  0.23218290E+01 Relative =  0.00000000E+00
Time Now =      1260.1365  Delta time =         0.0006 End CnvIdy
Found     1 energies :
     1.61000000
List of matrix element types found   Number =    2
    1  Cont Sym A2     Targ Sym A2     Total Sym A1   
    2  Cont Sym B2     Targ Sym A2     Total Sym B1   
Keeping     1 energies :
     1.61000000
Time Now =      1260.1366  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      8.8800 eV
Label -Furan molecular ionization
Cross section by partial wave      F
Cross Sections for Furan molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.20244657E+02

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.14541540E+02

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.10625732E+02

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.18771074E+00

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.17950795E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.17215830E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900    20.2447    14.5415    10.6257    -0.1877    -0.1795    -0.1722
Time Now =      1260.1414  Delta time =         0.0048 End CrossSection
Time Now =      1260.1433  Delta time =         0.0019 Finalize
